2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide

C12H15BrN2O2S — CID 19920468

IUPAC2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide
SMILESCN1C2=C(CC(=O)C=C2)SC1CCNC(=O)CBr
InChIInChI=1S/C12H15BrN2O2S/c1-15-9-3-2-8(16)6-10(9)18-12(15)4-5-14-11(17)7-13/h2-3,12H,4-7H2,1H3,(H,14,17)
InChIKeyVIRGWBWGRRCNAY-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.63
Rot. Bonds4

About 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide

2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide (PubChem CID 19920468) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide
PubChem CID19920468
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide
SMILESCN1C2=C(CC(=O)C=C2)SC1CCNC(=O)CBr
InChIInChI=1S/C12H15BrN2O2S/c1-15-9-3-2-8(16)6-10(9)18-12(15)4-5-14-11(17)7-13/h2-3,12H,4-7H2,1H3,(H,14,17)
InChIKeyVIRGWBWGRRCNAY-UHFFFAOYSA-N
XLogP1.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide (CID 19920468) is 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide is CN1C2=C(CC(=O)C=C2)SC1CCNC(=O)CBr.
What is the InChIKey of 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
The InChIKey is VIRGWBWGRRCNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-15-9-3-2-8(16)6-10(9)18-12(15)4-5-14-11(17)7-13/h2-3,12H,4-7H2,1H3,(H,14,17).
What are the key properties of 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide?
2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide has a molecular weight of 331.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(3-methyl-6-oxo-2,7-dihydro-1,3-benzothiazol-2-yl)ethyl]acetamide is sourced from PubChem (CID 19920468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).